ChemSpider 2D Image | 1-Ethyl-1-methylsiletane | C6H14Si

1-Ethyl-1-methylsiletane

  • Molecular FormulaC6H14Si
  • Average mass114.261 Da
  • Monoisotopic mass114.086479 Da
  • ChemSpider ID476365

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Ethyl-1-methylsilacyclobutane
1-Ethyl-1-methylsiletan [German] [ACD/IUPAC Name]
1-Ethyl-1-methylsiletane [ACD/IUPAC Name]
1-Éthyl-1-méthylsilétane [French] [ACD/IUPAC Name]
1-Methyl-1-ethyl-1-silacyclobutane
765-45-7 [RN]
Silacyclobutane, 1-ethyl-1-methyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 113.0±8.0 °C at 760 mmHg
Vapour Pressure: 25.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.7±3.0 kJ/mol
Flash Point: 6.9±12.0 °C
Index of Refraction: 1.420
Molar Refractivity: 36.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 139.93
ACD/KOC (pH 5.5): 1195.79
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 139.93
ACD/KOC (pH 7.4): 1195.79
Polar Surface Area: 0 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 18.8±5.0 dyne/cm
Molar Volume: 144.5±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  67.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  144  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  90.69
       log Kow used: 3.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6242 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.387E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.59  (KowWin est)
  Log Kaw used:  0.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.743
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6931
   Biowin2 (Non-Linear Model)     :   0.8000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9467  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4816
   Biowin6 (MITI Non-Linear Model):   0.5999
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3429
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.87E+004 Pa (140 mm Hg)
  Log Koa (Koawin est  ): 2.743
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-010 
       Octanol/air (Koa) model:  1.36E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-009 
       Mackay model           :  1.29E-008 
       Octanol/air (Koa) model:  1.09E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4476 E-12 cm3/molecule-sec
      Half-Life =     4.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.440 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229.7
      Log Koc:  2.361 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.063 (BCF = 115.6)
       log Kow used: 3.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.172 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.094  hours
    Half-Life from Model Lake :      101.6  hours   (4.232 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.60  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     8.31  percent
    Total to Air:               90.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       36.8            105          1000       
   Water     46.9            360          1000       
   Soil      13.8            720          1000       
   Sediment  2.5             3.24e+003    0          
     Persistence Time: 131 hr

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